Detailed information for compound 1190157

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.467 | Formula: C22H27N3O4
  • H donors: 2 H acceptors: 3 LogP: 3.19 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(Oc1cc(NC(=O)c2ccc(cc2)OC)c2c(c1)n(cn2)C(C)C)CO
  • InChi: 1S/C22H27N3O4/c1-5-16(12-26)29-18-10-19(21-20(11-18)25(13-23-21)14(2)3)24-22(27)15-6-8-17(28-4)9-7-15/h6-11,13-14,16,26H,5,12H2,1-4H3,(H,24,27)
  • InChiKey: HPNYNVKWSWPNND-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.1454 0.1135
Schistosoma mansoni hypothetical protein 0.0169 1 1
Echinococcus multilocularis geminin 0.0169 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0162 0.9582 1
Echinococcus granulosus mitogen activated protein kinase 0.006 0.2975 0.2713
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.1454 0.4889
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.1454 0.1135
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0753 0.253
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0753 0.253
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.1454 0.4889
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.1454 0.4889
Schistosoma mansoni alpha-glucosidase 0.014 0.8127 0.8057
Trichomonas vaginalis CMGC family protein kinase 0.006 0.2975 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.006 0.2975 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.006 0.2975 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.006 0.2975 1
Trichomonas vaginalis CMGC family protein kinase 0.006 0.2975 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.1454 0.4889
Brugia malayi MH2 domain containing protein 0.0123 0.7055 0.7363
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.036 0.2476
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.1454 0.4889
Trichomonas vaginalis CMGC family protein kinase 0.006 0.2975 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1454 0.4889
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0753 0.1501
Schistosoma mansoni serine/threonine protein kinase 0.006 0.2975 0.2713
Trichomonas vaginalis CMGC family protein kinase 0.006 0.2975 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0162 0.9582 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.1454 0.4889
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.006 0.2975 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.1454 0.4185
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.006 0.2975 1
Brugia malayi hypothetical protein 0.0025 0.0753 0.0786
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.036 0.5
Schistosoma mansoni hypothetical protein 0.0169 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.006 0.2975 0.2713
Brugia malayi hypothetical protein 0.0016 0.018 0.0188
Giardia lamblia Kinase, CMGC MAPK 0.006 0.2975 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.006 0.2975 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.036 0.0376
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.036 0.121
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.1454 0.4889
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.036 0.121
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.9582 0.9566
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.036 0.121
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.036 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.006 0.2975 0.3105
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.9582 0.9566
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.036 0.121
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0753 1
Echinococcus granulosus mitogen activated protein kinase 3 0.006 0.2975 0.2713
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.1454 0.4889
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.036 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.036 0.121
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.1454 0.4889
Schistosoma mansoni alpha-glucosidase 0.014 0.8127 0.8057
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0753 1
Leishmania major hypothetical protein, conserved 0.0025 0.0753 0.253
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.1454 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.036 0.121
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.036 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.7055 0.7363
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.1454 0.4889
Echinococcus multilocularis mitogen activated protein kinase 0.006 0.2975 0.2713
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0753 1
Schistosoma mansoni alpha glucosidase 0.0036 0.1454 0.1135
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.1454 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1454 0.4889
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.7055 0.7363
Brugia malayi MAP kinase sur-1 0.006 0.2975 0.3105
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0753 0.253
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.006 0.2975 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0162 0.9582 0.9566
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.1454 0.1518
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.1454 0.1518
Onchocerca volvulus 0.0094 0.5178 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.006 0.2975 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.036 0.0376
Loa Loa (eye worm) hypothetical protein 0.0025 0.0753 0.0786
Trypanosoma brucei protein kinase, putative 0.006 0.2975 1
Trypanosoma brucei glucosidase, putative 0.0036 0.1454 0.4889

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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